3-[1-(4-methoxyphenyl)sulfonyl-5-thiophen-3-ylindol-3-yl]propanoic acid

C22H19NO5S2 — CID 58838255

IUPAC3-[1-(4-methoxyphenyl)sulfonyl-5-thiophen-3-ylindol-3-yl]propanoic acid
SMILESCOc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(-c4ccsc4)ccc32)cc1
InChIInChI=1S/C22H19NO5S2/c1-28-18-4-6-19(7-5-18)30(26,27)23-13-16(3-9-22(24)25)20-12-15(2-8-21(20)23)17-10-11-29-14-17/h2,4-8,10-14H,3,9H2,1H3,(H,24,25)
InChIKeySGHGOBXBESTLHO-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.63
Rot. Bonds7

About 3-[1-(4-methoxyphenyl)sulfonyl-5-thiophen-3-ylindol-3-yl]propanoic acid

3-[1-(4-methoxyphenyl)sulfonyl-5-thiophen-3-ylindol-3-yl]propanoic acid (PubChem CID 58838255) has the molecular formula C22H19NO5S2 and a molecular weight of 441.53 g/mol. Its IUPAC name is 3-[1-(4-methoxyphenyl)sulfonyl-5-thiophen-3-ylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-methoxyphenyl)sulfonyl-5-thiophen-3-ylindol-3-yl]propanoic acid
PubChem CID58838255
Molecular FormulaC22H19NO5S2
Molecular Weight441.53 g/mol
Exact Mass441.07
IUPAC Name3-[1-(4-methoxyphenyl)sulfonyl-5-thiophen-3-ylindol-3-yl]propanoic acid
SMILESCOc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(-c4ccsc4)ccc32)cc1
InChIInChI=1S/C22H19NO5S2/c1-28-18-4-6-19(7-5-18)30(26,27)23-13-16(3-9-22(24)25)20-12-15(2-8-21(20)23)17-10-11-29-14-17/h2,4-8,10-14H,3,9H2,1H3,(H,24,25)
InChIKeySGHGOBXBESTLHO-UHFFFAOYSA-N
XLogP4.63
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid
CID 58837970
3-[1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid
CID 58837731
3-[5,6-dimethoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid
CID 18450023
3-[1-(4-ethoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
CID 71213005
3-[5-methoxy-1-[4-(trifluoromethylsulfonyloxy)phenyl]sulfonylindol-3-yl]propanoic acid
CID 89376158
3-[1-(3,4-dimethylphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
CID 142993192
3-[5,6-dimethoxy-1-[4-(4-methoxyphenoxy)phenyl]sulfonylindol-3-yl]propanoic acid
CID 58838099
3-[1-[(2Z)-3-[(E)-but-2-en-2-yl]oxypenta-2,4-dien-2-yl]sulfonyl-5-thiophen-3-ylindol-3-yl]propanoic acid
CID 143424889
3-[1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-5-methoxyindol-3-yl]propanoic acid
CID 58843122
3-[5-thiophen-3-yl-1-[6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylindol-3-yl]propanoic acid
CID 143425038
methyl 3-[1-(4-chlorophenyl)sulfonyl-5-methoxyindol-3-yl]propanoate
CID 18450017
3-[1-(benzenesulfonyl)-5-ethoxyindol-3-yl]propanoic acid
CID 18449977

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxyphenyl)sulfonyl-5-thiophen-3-ylindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-(4-methoxyphenyl)sulfonyl-5-thiophen-3-ylindol-3-yl]propanoic acid (CID 58838255) is 3-[1-(4-methoxyphenyl)sulfonyl-5-thiophen-3-ylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-methoxyphenyl)sulfonyl-5-thiophen-3-ylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-methoxyphenyl)sulfonyl-5-thiophen-3-ylindol-3-yl]propanoic acid is COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(-c4ccsc4)ccc32)cc1.
What is the InChIKey of 3-[1-(4-methoxyphenyl)sulfonyl-5-thiophen-3-ylindol-3-yl]propanoic acid?
The InChIKey is SGHGOBXBESTLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5S2/c1-28-18-4-6-19(7-5-18)30(26,27)23-13-16(3-9-22(24)25)20-12-15(2-8-21(20)23)17-10-11-29-14-17/h2,4-8,10-14H,3,9H2,1H3,(H,24,25).
What are the key properties of 3-[1-(4-methoxyphenyl)sulfonyl-5-thiophen-3-ylindol-3-yl]propanoic acid?
3-[1-(4-methoxyphenyl)sulfonyl-5-thiophen-3-ylindol-3-yl]propanoic acid has a molecular weight of 441.53 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxyphenyl)sulfonyl-5-thiophen-3-ylindol-3-yl]propanoic acid is sourced from PubChem (CID 58838255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).